GENERAL INFO

Title: 000066096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -832.153142249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1609 3.2361 -0.0033 4.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7007 -75.8566 -81.1286 -1.7330 -0.4615 0.0819

JOB |

Energies

Energy Value Units
SCF Done: -832.153099118 Eh
Zero-point correction 0.119031 Eh
Thermal correction to Energy 0.131229 Eh
Thermal correction to Enthalpy 0.132173 Eh
Thermal correction to Gibbs Free Energy 0.078636 Eh
Sum of electronic and zero-point Energies -832.034068 Eh
Sum of electronic and thermal Energies -832.021870 Eh
Sum of electronic and thermal Enthalpies -832.020926 Eh
Sum of electronic and thermal Free Energies -832.074463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2923 3.1020 0.0450 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1166 -75.1912 -81.1409 1.2114 -0.2414 0.0008

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